1-[4-[3-[4-(4-fluoro-1,2-dimethylindol-5-yl)oxy-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone

C28H32FN5O4 — CID 142269963

About 1-[4-[3-[4-(4-fluoro-1,2-dimethylindol-5-yl)oxy-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone

1-[4-[3-[4-(4-fluoro-1,2-dimethylindol-5-yl)oxy-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone (PubChem CID 142269963) has the molecular formula C28H32FN5O4 and a molecular weight of 521.59 g/mol. Its IUPAC name is 1-[4-[3-[4-(4-fluoro-1,2-dimethylindol-5-yl)oxy-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[4-(4-fluoro-1,2-dimethylindol-5-yl)oxy-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone
• PubChem CID: 142269963
• Molecular Formula: C28H32FN5O4
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.24
• IUPAC Name: 1-[4-[3-[4-(4-fluoro-1,2-dimethylindol-5-yl)oxy-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone
• SMILES: COc1cc2ncnc(Oc3ccc4c(cc(C)n4C)c3F)c2cc1OCCCN1CCN(C(C)=O)CC1
• InChI: InChI=1S/C28H32FN5O4/c1-18-14-21-23(32(18)3)6-7-24(27(21)29)38-28-20-15-26(25(36-4)16-22(20)30-17-31-28)37-13-5-8-33-9-11-34(12-10-33)19(2)35/h6-7,14-17H,5,8-13H2,1-4H3
• InChIKey: HSNKHIOYYGEERB-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 81.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(4-fluoro-1,2-dimethylindol-5-yl)oxy-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[3-[4-(4-fluoro-1,2-dimethylindol-5-yl)oxy-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone (CID 142269963) is 1-[4-[3-[4-(4-fluoro-1,2-dimethylindol-5-yl)oxy-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[3-[4-(4-fluoro-1,2-dimethylindol-5-yl)oxy-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[3-[4-(4-fluoro-1,2-dimethylindol-5-yl)oxy-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone is COc1cc2ncnc(Oc3ccc4c(cc(C)n4C)c3F)c2cc1OCCCN1CCN(C(C)=O)CC1.

What is the InChIKey of 1-[4-[3-[4-(4-fluoro-1,2-dimethylindol-5-yl)oxy-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone?

The InChIKey is HSNKHIOYYGEERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O4/c1-18-14-21-23(32(18)3)6-7-24(27(21)29)38-28-20-15-26(25(36-4)16-22(20)30-17-31-28)37-13-5-8-33-9-11-34(12-10-33)19(2)35/h6-7,14-17H,5,8-13H2,1-4H3.

What are the key properties of 1-[4-[3-[4-(4-fluoro-1,2-dimethylindol-5-yl)oxy-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone?

1-[4-[3-[4-(4-fluoro-1,2-dimethylindol-5-yl)oxy-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone has a molecular weight of 521.59 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-(4-fluoro-1,2-dimethylindol-5-yl)oxy-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 142269963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).